SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome von Zimmerman, Maxwell I., Porter, Justin R., Ward, Michael D., Singh, Sukrit, Vithani, Neha, Meller, Artur, Mallimadugula, Upasana L., Kuhn, Catherine E., Borowsky, Jonathan H., Wiewiora, Rafal P., Hurley, Matthew F. D., Harbison, Aoife M., Fogarty, Carl A., Coffland, Joseph E., Fadda, Elisa, Voelz, Vincent A., Chodera, John D., Bowman, Gregory R.

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SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential von Vithani, Neha, Ward, Michael D., Zimmerman, Maxwell I., Novak, Borna, Borowsky, Jonathan H., Singh, Sukrit, Bowman, Gregory R.

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The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA von Cubuk, Jasmine, Alston, Jhullian J., Incicco, J. Jeremías, Singh, Sukrit, Stuchell-Brereton, Melissa D., Ward, Michael D., Zimmerman, Maxwell I., Vithani, Neha, Griffith, Daniel, Wagoner, Jason A., Bowman, Gregory R., Hall, Kathleen B., Soranno, Andrea, Holehouse, Alex S.

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Deep learning the structural determinants of protein biochemical properties by comparing structural ensembles with DiffNets von Ward, Michael D., Zimmerman, Maxwell I., Meller, Artur, Chung, Moses, Swamidass, S. J., Bowman, Gregory R.

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FAST Conformational Searches by Balancing Exploration/Exploitation Trade-Offs von Zimmerman, Maxwell I., Bowman, Gregory R.

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A cryptic pocket in Ebola VP35 allosterically controls RNA binding von Cruz, Matthew A., Frederick, Thomas E., Mallimadugula, Upasana L., Singh, Sukrit, Vithani, Neha, Zimmerman, Maxwell I., Porter, Justin R., Moeder, Katelyn E., Amarasinghe, Gaya K., Bowman, Gregory R.

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Molecular Structure of RADA16‑I Designer Self-Assembling Peptide Nanofibers von Cormier, Ashley R, Pang, Xiaodong, Zimmerman, Maxwell I, Zhou, Huan-Xiang, Paravastu, Anant K

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Designing small molecules to target cryptic pockets yields both positive and negative allosteric modulators von Hart, Kathryn M, Moeder, Katelyn E, Ho, Chris M W, Zimmerman, Maxwell I, Frederick, Thomas E, Bowman, Gregory R

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Cooperative Changes in Solvent Exposure Identify Cryptic Pockets, Switches, and Allosteric Coupling von Porter, Justin R., Moeder, Katelyn E., Sibbald, Carrie A., Zimmerman, Maxwell I., Hart, Kathryn M., Greenberg, Michael J., Bowman, Gregory R.

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Conformational distributions of isolated myosin motor domains encode their mechanochemical properties von Porter, Justin R, Meller, Artur, Zimmerman, Maxwell I, Greenberg, Michael J, Bowman, Gregory R

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Choice of Adaptive Sampling Strategy Impacts State Discovery, Transition Probabilities, and the Apparent Mechanism of Conformational Changes von Zimmerman, Maxwell I, Porter, Justin R, Sun, Xianqiang, Silva, Roseane R, Bowman, Gregory R

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Spatial and temporal alterations in protein structure by EGF regulate cryptic cysteine oxidation von Behring, Jessica B, van der Post, Sjoerd, Mooradian, Arshag D, Egan, Matthew J, Zimmerman, Maxwell I, Clements, Jenna L, Bowman, Gregory R, Held, Jason M

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Computing and optimizing over all fixed-points of discrete systems on large networks von Riehl, James R, Zimmerman, Maxwell I, Singh, Matthew F, Bowman, Gregory R, Ching, ShiNung

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Structural basis for adhesin secretion by the outer-membrane usher in type 1 pili von Bitter, Ryan M, Zimmerman, Maxwell I, Summers, Brock T, Pinkner, Jerome S, Dodson, Karen W, Hultgren, Scott J, Yuan, Peng

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Accounting for Fast vs Slow Exchange in Single Molecule FRET Experiments Reveals Hidden Conformational States von Miller, Justin J., Mallimadugula, Upasana L., Zimmerman, Maxwell I., Stuchell-Brereton, Melissa D., Soranno, Andrea, Bowman, Gregory R.

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Apolipoprotein E4 has extensive conformational heterogeneity in lipid-free and lipid-bound forms von Stuchell-Brereton, Melissa D, Zimmerman, Maxwell I, Miller, Justin J, Mallimadugula, Upasana L, Incicco, J Jeremías, Roy, Debjit, Smith, Louis G, Cubuk, Jasmine, Baban, Berevan, DeKoster, Gregory T, Frieden, Carl, Bowman, Gregory R, Soranno, Andrea

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Antiparallel β-Sheet Structure within the C-Terminal Region of 42-Residue Alzheimer's Amyloid-β Peptides When They Form 150-kDa Oligomers von Huang, Danting, Zimmerman, Maxwell I., Martin, Patricia K., Nix, A.Jeremy, Rosenberry, Terrone L., Paravastu, Anant K.

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The Cap-Snatching SFTSV Endonuclease Domain Is an Antiviral Target von Wang, Wenjie, Shin, Woo-Jin, Zhang, Bojie, Choi, Younho, Yoo, Ji-Seung, Zimmerman, Maxwell I., Frederick, Thomas E., Bowman, Gregory R., Gross, Michael L., Leung, Daisy W., Jung, Jae U., Amarasinghe, Gaya K.

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Vertebrate-class-specific binding modes of the alphavirus receptor MXRA8 von Zimmerman, Ofer, Zimmerman, Maxwell I., Raju, Saravanan, Nelson, Christopher A., Errico, John M., Madden, Emily A., Holmes, Autumn C., Hassan, Ahmed O., VanBlargan, Laura A., Kim, Arthur S., Adams, Lucas J., Basore, Katherine, Whitener, Bradley M., Palakurty, Sathvik, Davis-Adams, Hannah G., Sun, Chengqun, Gilliland, Theron, Earnest, James T., Ma, Hongming, Ebel, Gregory D., Zmasek, Christian, Scheuermann, Richard H., Klimstra, William B., Fremont, Daved H., Diamond, Michael S.

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Structure-function correlates of fibrinogen binding by Acinetobacter adhesins critical in catheter-associated urinary tract infections von Tamadonfar, Kevin O, Di Venanzio, Gisela, Pinkner, Jerome S, Dodson, Karen W, Kalas, Vasilios, Zimmerman, Maxwell I, Bazan Villicana, Jesus, Bowman, Gregory R, Feldman, Mario F, Hultgren, Scott J

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